smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(N(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)S(C)(=O)=O)cccc1[N+](=O)[O-]	ZINC000220027908	556644997	/nfs/dbraw/zinc/64/49/97/556644997.db2.gz	KQEQDIIGLGSANK-UHFFFAOYSA-N	1	1	446.529	2.014	40	5		IEBBMO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000104028089	557449440	/nfs/dbraw/zinc/44/94/40/557449440.db2.gz	ICBKIPGVFKUTRG-FZONSQQESA-N	1	1	448.435	2.035	40	5		IEBBMO
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21	ZINC000104028089	557449443	/nfs/dbraw/zinc/44/94/43/557449443.db2.gz	ICBKIPGVFKUTRG-FZONSQQESA-N	1	1	448.435	2.035	40	5		IEBBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000104028096	557449526	/nfs/dbraw/zinc/44/95/26/557449526.db2.gz	ICBKIPGVFKUTRG-ZQAYVECASA-N	1	1	448.435	2.035	40	5		IEBBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21	ZINC000104028096	557449527	/nfs/dbraw/zinc/44/95/27/557449527.db2.gz	ICBKIPGVFKUTRG-ZQAYVECASA-N	1	1	448.435	2.035	40	5		IEBBMO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000035843173	525931407	/nfs/dbraw/zinc/93/14/07/525931407.db2.gz	SFXPWAIGSAOZJV-GKAYAJSDSA-N	1	1	432.436	2.334	40	5		IEBBMO
C[NH+](C)CCn1ccc2nc3ccn(-c4nnc(C5CCCCC5)[nH]4)c(=O)c3cc2c1=O	ZINC000040399021	556641233	/nfs/dbraw/zinc/64/12/33/556641233.db2.gz	NUBQIBYBCBQBGI-UHFFFAOYSA-N	1	1	433.516	2.428	40	5		IEBBMO
C[NH+](C)CCn1ccc2nc3ccn(-c4n[nH]c(C5CCCCC5)n4)c(=O)c3cc2c1=O	ZINC000040399021	556641236	/nfs/dbraw/zinc/64/12/36/556641236.db2.gz	NUBQIBYBCBQBGI-UHFFFAOYSA-N	1	1	433.516	2.428	40	5		IEBBMO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21	ZINC000009359740	569295878	/nfs/dbraw/zinc/29/58/78/569295878.db2.gz	UFMJJDKSOFHMOC-GBPOLFSSSA-N	1	1	432.436	2.334	40	5		IEBBMO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[N@H+]3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	ZINC000035889624	522975135	/nfs/dbraw/zinc/97/51/35/522975135.db2.gz	LBRNRVVTGCJPNW-ZQDYSYBYSA-N	1	1	448.435	2.035	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12	ZINC000035843286	527089508	/nfs/dbraw/zinc/08/95/08/527089508.db2.gz	GJLVQDBLKIAINU-BZDHPDOMSA-N	1	1	436.399	2.165	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@H]1CCC[N@H+]12	ZINC000035843286	527089509	/nfs/dbraw/zinc/08/95/09/527089509.db2.gz	GJLVQDBLKIAINU-BZDHPDOMSA-N	1	1	436.399	2.165	40	5		IEBBMO
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CCC[N@H+]2[C@@]32C(=O)Nc3ccccc32)cc1[N+](=O)[O-]	ZINC000104070698	557449854	/nfs/dbraw/zinc/44/98/54/557449854.db2.gz	ALIWSXFLFIJKHK-YQYRJILISA-N	1	1	432.436	2.334	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12	ZINC000016000528	568862265	/nfs/dbraw/zinc/86/22/65/568862265.db2.gz	GJLVQDBLKIAINU-VDNWNZSNSA-N	1	1	436.399	2.165	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12	ZINC000016000528	568862266	/nfs/dbraw/zinc/86/22/66/568862266.db2.gz	GJLVQDBLKIAINU-VDNWNZSNSA-N	1	1	436.399	2.165	40	5		IEBBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21	ZINC000035105165	525581076	/nfs/dbraw/zinc/58/10/76/525581076.db2.gz	ICBKIPGVFKUTRG-GBPOLFSSSA-N	1	1	448.435	2.035	40	5		IEBBMO
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21	ZINC000035105165	525581080	/nfs/dbraw/zinc/58/10/80/525581080.db2.gz	ICBKIPGVFKUTRG-GBPOLFSSSA-N	1	1	448.435	2.035	40	5		IEBBMO
CCN1c2ccccc2[C@]2(C1=O)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000033862620	556674684	/nfs/dbraw/zinc/67/46/84/556674684.db2.gz	HHQCQRRWVWWAQL-DBYOASNMSA-N	1	1	446.463	2.440	40	5		IEBBMO
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(C)(=O)=O	ZINC000023227804	557313493	/nfs/dbraw/zinc/31/34/93/557313493.db2.gz	SANQXGXHKAPWPD-UHFFFAOYSA-N	1	1	446.529	2.014	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000035087787	527088989	/nfs/dbraw/zinc/08/89/89/527088989.db2.gz	BCCDAKKSTLWCDS-QSNWEANLSA-N	1	1	436.399	2.165	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000035087787	527088992	/nfs/dbraw/zinc/08/89/92/527088992.db2.gz	BCCDAKKSTLWCDS-QSNWEANLSA-N	1	1	436.399	2.165	40	5		IEBBMO
C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000220407673	557143821	/nfs/dbraw/zinc/14/38/21/557143821.db2.gz	JHDZUEWXHHKIGO-KRWDZBQOSA-N	1	1	446.529	2.094	40	5		IEBBMO
COc1cccc(-n2ccc3nc4ccn(CCC[NH+]5CCOCC5)c(=O)c4cc3c2=O)c1	ZINC000038829200	556620718	/nfs/dbraw/zinc/62/07/18/556620718.db2.gz	INALPGIAFILBFA-UHFFFAOYSA-N	1	1	446.507	2.432	40	5		IEBBMO
O=C(NC[C@H]1CC[C@@]2(COCC[N@@H+](Cc3cccc([N+](=O)[O-])c3)C2)O1)c1cccnc1	ZINC000247335984	556876850	/nfs/dbraw/zinc/87/68/50/556876850.db2.gz	QUOQNGPXIBIVBI-IFMALSPDSA-N	1	1	426.473	2.170	40	5		IEBBMO
O=C(NC[C@H]1CC[C@@]2(COCC[N@H+](Cc3cccc([N+](=O)[O-])c3)C2)O1)c1cccnc1	ZINC000247335984	556876855	/nfs/dbraw/zinc/87/68/55/556876855.db2.gz	QUOQNGPXIBIVBI-IFMALSPDSA-N	1	1	426.473	2.170	40	5		IEBBMO
C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000220407747	557143793	/nfs/dbraw/zinc/14/37/93/557143793.db2.gz	JHDZUEWXHHKIGO-QGZVFWFLSA-N	1	1	446.529	2.094	40	5		IEBBMO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000104012858	557449498	/nfs/dbraw/zinc/44/94/98/557449498.db2.gz	SFXPWAIGSAOZJV-CROMWVBPSA-N	1	1	432.436	2.334	40	5		IEBBMO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000104024834	557449466	/nfs/dbraw/zinc/44/94/66/557449466.db2.gz	LBRNRVVTGCJPNW-YQYRJILISA-N	1	1	448.435	2.035	40	5		IEBBMO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@@H+]1CCC[C@@H]21	ZINC000008996011	569292703	/nfs/dbraw/zinc/29/27/03/569292703.db2.gz	ZVKMTAKXNRSMST-HTIQSUCMSA-N	1	1	448.435	2.035	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12	ZINC000009356825	569295745	/nfs/dbraw/zinc/29/57/45/569295745.db2.gz	BCCDAKKSTLWCDS-VDNWNZSNSA-N	1	1	436.399	2.165	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@@H]1CCC[N@H+]12	ZINC000009356825	569295746	/nfs/dbraw/zinc/29/57/46/569295746.db2.gz	BCCDAKKSTLWCDS-VDNWNZSNSA-N	1	1	436.399	2.165	40	5		IEBBMO
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21	ZINC000035829965	526195722	/nfs/dbraw/zinc/19/57/22/526195722.db2.gz	UFMJJDKSOFHMOC-ZQAYVECASA-N	1	1	432.436	2.334	40	5		IEBBMO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@@H+]1CCC[C@@H]21	ZINC000104142147	557451672	/nfs/dbraw/zinc/45/16/72/557451672.db2.gz	LBMAHEZVNQZSEB-KEXUJGGDSA-N	1	1	432.436	2.334	40	5		IEBBMO
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccccc21	ZINC000104142152	557451677	/nfs/dbraw/zinc/45/16/77/557451677.db2.gz	LBMAHEZVNQZSEB-CROMWVBPSA-N	1	1	432.436	2.334	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12	ZINC000009356832	569295687	/nfs/dbraw/zinc/29/56/87/569295687.db2.gz	BCCDAKKSTLWCDS-BZDHPDOMSA-N	1	1	436.399	2.165	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]1[C@H]1CCC[N@H+]12	ZINC000009356832	569295688	/nfs/dbraw/zinc/29/56/88/569295688.db2.gz	BCCDAKKSTLWCDS-BZDHPDOMSA-N	1	1	436.399	2.165	40	5		IEBBMO
Cc1[nH+]ccn1-c1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000022526658	527384525	/nfs/dbraw/zinc/38/45/25/527384525.db2.gz	IPAFZNBNBMBTBQ-UHFFFAOYSA-N	1	1	443.485	2.171	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000102815881	557393182	/nfs/dbraw/zinc/39/31/82/557393182.db2.gz	GJLVQDBLKIAINU-QSNWEANLSA-N	1	1	436.399	2.165	40	5		IEBBMO
O=C1Nc2ccc(F)cc2[C@@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000102815881	557393184	/nfs/dbraw/zinc/39/31/84/557393184.db2.gz	GJLVQDBLKIAINU-QSNWEANLSA-N	1	1	436.399	2.165	40	5		IEBBMO
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21	ZINC000104055150	557449423	/nfs/dbraw/zinc/44/94/23/557449423.db2.gz	UFMJJDKSOFHMOC-FZONSQQESA-N	1	1	432.436	2.334	40	5		IEBBMO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@@H+]1CCC[C@@H]21	ZINC000009289612	569295139	/nfs/dbraw/zinc/29/51/39/569295139.db2.gz	LBRNRVVTGCJPNW-YRAONVGVSA-N	1	1	448.435	2.035	40	5		IEBBMO
Cc1[nH+]ccn1-c1ccc(CNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	ZINC000044849792	557539522	/nfs/dbraw/zinc/53/95/22/557539522.db2.gz	CYGPZWANRZGGBJ-UHFFFAOYSA-N	1	1	443.485	2.171	40	5		IEBBMO
Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3ccccc31)[N@@H+]1CCC[C@@H]21	ZINC000104012852	557449160	/nfs/dbraw/zinc/44/91/60/557449160.db2.gz	SFXPWAIGSAOZJV-KEXUJGGDSA-N	1	1	432.436	2.334	40	5		IEBBMO
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C(=O)Nc4ccccc42)[N@@H+]2CCC[C@@H]32)cc1[N+](=O)[O-]	ZINC000009328934	569295579	/nfs/dbraw/zinc/29/55/79/569295579.db2.gz	ALIWSXFLFIJKHK-YRAONVGVSA-N	1	1	432.436	2.334	40	5		IEBBMO
Cc1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000035833083	524928993	/nfs/dbraw/zinc/92/89/93/524928993.db2.gz	ALIWSXFLFIJKHK-ZQDYSYBYSA-N	1	1	432.436	2.334	40	5		IEBBMO
O=c1c2cc3c(ccn(Cc4ccccc4)c3=O)nc2ccn1CCC[NH+]1CCOCC1	ZINC000040398750	556640584	/nfs/dbraw/zinc/64/05/84/556640584.db2.gz	KDIVEPBABMMJNG-UHFFFAOYSA-N	1	1	430.508	2.482	40	5		IEBBMO
CCN1c2ccccc2[C@@]2(C1=O)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000033862621	556674783	/nfs/dbraw/zinc/67/47/83/556674783.db2.gz	HHQCQRRWVWWAQL-FIXDAVPBSA-N	1	1	446.463	2.440	40	5		IEBBMO
CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@H+]12	ZINC000009360638	569295830	/nfs/dbraw/zinc/29/58/30/569295830.db2.gz	HHQCQRRWVWWAQL-MTXNFPGFSA-N	1	1	446.463	2.440	40	5		IEBBMO